HMDB0033939 RDKit 3D Domoic acid 43 43 0 0 0 0 0 0 0 0999 V2000 -0.2691 2.3296 0.3745 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0111 0.9262 -0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2358 0.4291 0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2511 1.2415 0.7407 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4852 0.8280 0.9545 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9631 -0.5036 0.5746 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2494 -0.2884 -0.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4307 -1.2647 1.7611 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8874 -2.3417 2.0586 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4635 -0.7583 2.5125 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9973 0.1013 -0.7263 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4564 -1.2967 -1.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6488 -2.0655 -1.3812 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7910 -1.3995 -0.7619 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6849 -0.9690 -1.8264 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4138 -1.1931 -3.0203 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8520 -0.3028 -1.5318 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2149 -0.2519 0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1200 0.8642 0.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3447 0.4286 1.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4705 -0.7656 1.4726 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3536 1.3198 1.4305 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5924 2.9945 0.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1634 2.7565 -0.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3885 2.3575 1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4154 -0.5804 -0.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0081 2.2322 1.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2094 1.5003 1.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2566 -1.0845 -0.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0084 0.5366 -0.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4948 -1.2064 -0.8136 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0458 -0.0371 0.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3744 -1.1998 2.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2622 0.5154 -1.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2355 -1.2947 -1.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0426 -1.7994 -0.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7411 -2.1239 -2.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2641 -2.1283 -0.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6299 -0.8440 -1.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9037 -0.6921 1.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3710 1.5360 -0.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5988 1.5243 1.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6358 1.9696 0.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 2 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 14 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 18 11 1 0 1 23 1 0 1 24 1 0 1 25 1 0 3 26 1 0 4 27 1 0 5 28 1 0 6 29 1 0 7 30 1 0 7 31 1 0 7 32 1 0 10 33 1 0 11 34 1 0 12 35 1 0 12 36 1 0 13 37 1 0 14 38 1 0 17 39 1 0 18 40 1 0 19 41 1 0 19 42 1 0 22 43 1 0 M END